(4Z,6E)-6-cyclohepta-1,3,6-trien-1-yloxynona-4,6,8-trien-2-one

C16H18O2 — CID 144963288

IUPAC(4Z,6E)-6-cyclohepta-1,3,6-trien-1-yloxynona-4,6,8-trien-2-one
SMILESC=C/C=C(\C=C/CC(C)=O)OC1=CC=CCC=C1
InChIInChI=1S/C16H18O2/c1-3-9-15(13-8-10-14(2)17)18-16-11-6-4-5-7-12-16/h3-4,6-9,11-13H,1,5,10H2,2H3/b13-8-,15-9+
InChIKeyYBHJIYDXWZREGD-LHHRFCNSSA-N
MW242.32 g/mol
LogP4.01
Rot. Bonds6

About (4Z,6E)-6-cyclohepta-1,3,6-trien-1-yloxynona-4,6,8-trien-2-one

(4Z,6E)-6-cyclohepta-1,3,6-trien-1-yloxynona-4,6,8-trien-2-one (PubChem CID 144963288) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is (4Z,6E)-6-cyclohepta-1,3,6-trien-1-yloxynona-4,6,8-trien-2-one.

Molecular Properties

Compound Name(4Z,6E)-6-cyclohepta-1,3,6-trien-1-yloxynona-4,6,8-trien-2-one
PubChem CID144963288
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name(4Z,6E)-6-cyclohepta-1,3,6-trien-1-yloxynona-4,6,8-trien-2-one
SMILESC=C/C=C(\C=C/CC(C)=O)OC1=CC=CCC=C1
InChIInChI=1S/C16H18O2/c1-3-9-15(13-8-10-14(2)17)18-16-11-6-4-5-7-12-16/h3-4,6-9,11-13H,1,5,10H2,2H3/b13-8-,15-9+
InChIKeyYBHJIYDXWZREGD-LHHRFCNSSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one;ethane
CID 155599989
(2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one
CID 155599990
ethane;3-ethoxycyclohepta-1,3,5-triene
CID 142833212
(4Z,6Z)-nona-4,6,8-trien-2-one
CID 142221848
4-cyclohepta-1,3,6-trien-1-yloxy-2-prop-2-enylphenol;ethane
CID 142194063
[4-(3-cyclohepta-1,3,6-trien-1-ylheptan-3-yl)cyclohepta-1,3,5-trien-1-yl] acetate
CID 143461762
(4Z,6E)-7-phenoxynona-4,6,8-trien-2-one
CID 170089842
1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]ethanone
CID 139496919
1-cyclohepta-1,3,6-trien-1-ylpropan-1-one
CID 123139786
2-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxynaphthalene
CID 143269279
oct-4-ene-2,7-dione
CID 57029717
cyclohepta-1,3,6-trien-1-yl 2-[(1-phenyl-3-propan-2-ylpyrazol-5-yl)amino]acetate
CID 143215941

Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-6-cyclohepta-1,3,6-trien-1-yloxynona-4,6,8-trien-2-one?
The IUPAC name of (4Z,6E)-6-cyclohepta-1,3,6-trien-1-yloxynona-4,6,8-trien-2-one (CID 144963288) is (4Z,6E)-6-cyclohepta-1,3,6-trien-1-yloxynona-4,6,8-trien-2-one.
What is the SMILES notation for (4Z,6E)-6-cyclohepta-1,3,6-trien-1-yloxynona-4,6,8-trien-2-one?
The canonical SMILES for (4Z,6E)-6-cyclohepta-1,3,6-trien-1-yloxynona-4,6,8-trien-2-one is C=C/C=C(\C=C/CC(C)=O)OC1=CC=CCC=C1.
What is the InChIKey of (4Z,6E)-6-cyclohepta-1,3,6-trien-1-yloxynona-4,6,8-trien-2-one?
The InChIKey is YBHJIYDXWZREGD-LHHRFCNSSA-N. The full InChI is InChI=1S/C16H18O2/c1-3-9-15(13-8-10-14(2)17)18-16-11-6-4-5-7-12-16/h3-4,6-9,11-13H,1,5,10H2,2H3/b13-8-,15-9+.
What are the key properties of (4Z,6E)-6-cyclohepta-1,3,6-trien-1-yloxynona-4,6,8-trien-2-one?
(4Z,6E)-6-cyclohepta-1,3,6-trien-1-yloxynona-4,6,8-trien-2-one has a molecular weight of 242.32 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-6-cyclohepta-1,3,6-trien-1-yloxynona-4,6,8-trien-2-one is sourced from PubChem (CID 144963288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).